3-(benzylsulfanyl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one

• ChemBase编号: 691886
• 分子式: C17H25NO2S
• 平均质量: 307.4509
• 单一同位素质量: 307.16060005
• SMILES: N1(C(=O)CCSCc2ccccc2)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCSCc1ccccc1
• InChI: InChI=1S/C17H25NO2S/c1-16(2)12-18(13-17(16,3)20)15(19)9-10-21-11-14-7-5-4-6-8-14/h4-8,20H,9-13H2,1-3H3
• InChIKey: KZYQBHKTZNZWST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfanyl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(benzylsulfanyl)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)propan-1-one
• 别名: 1-[3-(benzylthio)propanoyl]-3,4,4-trimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.158061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6062536
• LogD (pH = 7.4): 2.6062539
• Log P: 2.6062539
• 摩尔折射率: 88.2587 cm^3
• 极化性: 34.74518 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5